4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid

C11H15NO3S — CID 112515750

IUPAC4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid
SMILESCCCNC(=O)C(CC(=O)O)c1cccs1
InChIInChI=1S/C11H15NO3S/c1-2-5-12-11(15)8(7-10(13)14)9-4-3-6-16-9/h3-4,6,8H,2,5,7H2,1H3,(H,12,15)(H,13,14)
InChIKeyDGPYDECLGPBRPL-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.83
Rot. Bonds6

About 4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid

4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid (PubChem CID 112515750) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid
PubChem CID112515750
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid
SMILESCCCNC(=O)C(CC(=O)O)c1cccs1
InChIInChI=1S/C11H15NO3S/c1-2-5-12-11(15)8(7-10(13)14)9-4-3-6-16-9/h3-4,6,8H,2,5,7H2,1H3,(H,12,15)(H,13,14)
InChIKeyDGPYDECLGPBRPL-UHFFFAOYSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
4,4,4-trichloro-3-thiophen-2-ylbutanoic acid
CID 70594713
2-thiophen-2-ylbutanoic acid;hydrochloride
CID 141021688
3-thiophen-2-yloctanoic acid
CID 57187162
2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]-N-propylacetamide
CID 8862800
1-propyl-3-[(S)-thiophen-2-yl(thiophen-3-yl)methyl]urea
CID 129355017
4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
CID 113279358
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
2-thiophen-2-ylhexanehydrazide
CID 174523282
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid?
The IUPAC name of 4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid (CID 112515750) is 4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid?
The canonical SMILES for 4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid is CCCNC(=O)C(CC(=O)O)c1cccs1.
What is the InChIKey of 4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid?
The InChIKey is DGPYDECLGPBRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-2-5-12-11(15)8(7-10(13)14)9-4-3-6-16-9/h3-4,6,8H,2,5,7H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid?
4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 112515750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).